1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea

C24H34ClN5O2S — CID 58857975

IUPAC1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESC/N=c1\sccn1CCC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1
InChIInChI=1S/C24H34ClN5O2S/c1-24(2,3)20(28-22(32)27-19-7-5-18(25)6-8-19)21(31)29-12-9-17(10-13-29)11-14-30-15-16-33-23(30)26-4/h5-8,15-17,20H,9-14H2,1-4H3,(H2,27,28,32)/b26-23-/t20-/m0/s1
InChIKeyVWJJNPDODYKGBJ-UOODYVSWSA-N
MW492.09 g/mol
LogP4.60
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea

1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea (PubChem CID 58857975) has the molecular formula C24H34ClN5O2S and a molecular weight of 492.09 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea
PubChem CID58857975
Molecular FormulaC24H34ClN5O2S
Molecular Weight492.09 g/mol
Exact Mass491.21
IUPAC Name1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESC/N=c1\sccn1CCC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1
InChIInChI=1S/C24H34ClN5O2S/c1-24(2,3)20(28-22(32)27-19-7-5-18(25)6-8-19)21(31)29-12-9-17(10-13-29)11-14-30-15-16-33-23(30)26-4/h5-8,15-17,20H,9-14H2,1-4H3,(H2,27,28,32)/b26-23-/t20-/m0/s1
InChIKeyVWJJNPDODYKGBJ-UOODYVSWSA-N
XLogP4.60
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.09
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea (CID 58857975) is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea is C/N=c1\sccn1CCC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea?
The InChIKey is VWJJNPDODYKGBJ-UOODYVSWSA-N. The full InChI is InChI=1S/C24H34ClN5O2S/c1-24(2,3)20(28-22(32)27-19-7-5-18(25)6-8-19)21(31)29-12-9-17(10-13-29)11-14-30-15-16-33-23(30)26-4/h5-8,15-17,20H,9-14H2,1-4H3,(H2,27,28,32)/b26-23-/t20-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea?
1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea has a molecular weight of 492.09 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 58857975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).